CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-271.176999
Energy at 298.15K	-271.190388
HF Energy	-271.176999
Nuclear repulsion energy	246.666395

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3037	25.45
2	A'	3143	3028	29.50
3	A'	3084	2970	26.48
4	A'	3064	2952	20.87
5	A'	3057	2945	16.39
6	A'	3005	2895	61.41
7	A'	2989	2879	26.96
8	A'	1591	1533	1.51
9	A'	1573	1516	10.07
10	A'	1568	1511	13.86
11	A'	1552	1496	3.15
12	A'	1546	1489	0.12
13	A'	1510	1454	0.59
14	A'	1459	1406	5.52
15	A'	1430	1378	30.11
16	A'	1403	1351	0.44
17	A'	1331	1282	1.16
18	A'	1211	1167	19.83
19	A'	1155	1112	14.34
20	A'	1129	1088	110.39
21	A'	1089	1049	0.66
22	A'	1037	999	0.40
23	A'	958	923	11.07
24	A'	914	880	11.78
25	A'	486	468	2.33
26	A'	381	367	3.25
27	A'	312	301	1.21
28	A'	134	129	1.79
29	A"	3145	3030	64.59
30	A"	3131	3016	2.03
31	A"	3090	2977	3.43
32	A"	3049	2937	62.75
33	A"	3021	2911	53.58
34	A"	1564	1507	10.67
35	A"	1549	1492	9.35
36	A"	1365	1315	0.05
37	A"	1353	1303	0.28
38	A"	1276	1230	0.14
39	A"	1209	1165	4.51
40	A"	1165	1122	0.00
41	A"	996	959	0.18
42	A"	851	820	0.48
43	A"	769	741	6.93
44	A"	257	248	0.84
45	A"	238	229	2.89
46	A"	138	133	1.95
47	A"	105	102	2.26
48	A"	70	67	1.70

Unscaled Zero Point Vibrational Energy (zpe) 36802.2 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 35451.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/3-21G

A	B	C
0.53440	0.04004	0.03860

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.433	2.804	0.000
C2	1.427	1.269	0.000
C3	-1.536	-2.661	0.000
O4	-1.404	-1.224	0.000
C5	-0.015	-0.816	0.000
C6	0.000	0.706	0.000
H7	-2.608	-2.874	0.000
H8	2.455	3.198	0.000
H9	0.916	3.189	0.887
H10	0.916	3.189	-0.887
H11	1.964	0.899	0.884
H12	1.964	0.899	-0.884
H13	-1.078	-3.118	0.891
H14	-1.078	-3.118	-0.891
H15	-0.546	1.056	-0.885
H16	-0.546	1.056	0.885
H17	0.509	-1.203	-0.891
H18	0.509	-1.203	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5350	6.2198	4.9264	3.8988	2.5406	6.9689	1.0956	1.0965	1.0965	2.1664	2.1664	6.4943	6.4943	2.7844	2.7844	4.2081	4.2081
C2	1.5350		4.9220	3.7717	2.5348	1.5337	5.7827	2.1854	2.1754	2.1754	1.0989	1.0989	5.1302	5.1302	2.1722	2.1722	2.7838	2.7838
C3	6.2198	4.9220		1.4438	2.3916	3.7013	1.0925	7.0891	6.4048	6.4048	5.0705	5.0705	1.1013	1.1013	3.9476	3.9476	2.6646	2.6646
O4	4.9264	3.7717	1.4438		1.4476	2.3864	2.0427	5.8684	5.0632	5.0632	4.0781	4.0781	2.1189	2.1189	2.5916	2.5916	2.1099	2.1099
C5	3.8988	2.5348	2.3916	1.4476		1.5222	3.3103	4.7125	4.2060	4.2060	2.7640	2.7640	2.6882	2.6882	2.1376	2.1376	1.1034	1.1034
C6	2.5406	1.5337	3.7013	2.3864	1.5222		4.4290	3.4978	2.7908	2.7908	2.1626	2.1626	4.0723	4.0723	1.0969	1.0969	2.1677	2.1677
H7	6.9689	5.7827	1.0925	2.0427	3.3103	4.4290		7.9053	7.0680	7.0680	5.9932	5.9932	1.7869	1.7869	4.5254	4.5254	3.6463	3.6463
H8	1.0956	2.1854	7.0891	5.8684	4.7125	3.4978	7.9053		1.7769	1.7769	2.5109	2.5109	7.2917	7.2917	3.7914	3.7914	4.8938	4.8938
H9	1.0965	2.1754	6.4048	5.0632	4.2060	2.7908	7.0680	1.7769		1.7747	2.5181	3.0787	6.6146	6.8496	3.1343	2.5853	4.7558	4.4109
H10	1.0965	2.1754	6.4048	5.0632	4.2060	2.7908	7.0680	1.7769	1.7747		3.0787	2.5181	6.8496	6.6146	2.5853	3.1343	4.4109	4.7558
H11	2.1664	1.0989	5.0705	4.0781	2.7640	2.1626	5.9932	2.5109	2.5181	3.0787		1.7682	5.0395	5.3431	3.0746	2.5149	3.1127	2.5572
H12	2.1664	1.0989	5.0705	4.0781	2.7640	2.1626	5.9932	2.5109	3.0787	2.5181	1.7682		5.3431	5.0395	2.5149	3.0746	2.5572	3.1127
H13	6.4943	5.1302	1.1013	2.1189	2.6882	4.0723	1.7869	7.2917	6.6146	6.8496	5.0395	5.3431		1.7829	4.5677	4.2082	3.0596	2.4871
H14	6.4943	5.1302	1.1013	2.1189	2.6882	4.0723	1.7869	7.2917	6.8496	6.6146	5.3431	5.0395	1.7829		4.2082	4.5677	2.4871	3.0596
H15	2.7844	2.1722	3.9476	2.5916	2.1376	1.0969	4.5254	3.7914	3.1343	2.5853	3.0746	2.5149	4.5677	4.2082		1.7694	2.4937	3.0610
H16	2.7844	2.1722	3.9476	2.5916	2.1376	1.0969	4.5254	3.7914	2.5853	3.1343	2.5149	3.0746	4.2082	4.5677	1.7694		3.0610	2.4937
H17	4.2081	2.7838	2.6646	2.1099	1.1034	2.1677	3.6463	4.8938	4.7558	4.4109	3.1127	2.5572	3.0596	2.4871	2.4937	3.0610		1.7812
H18	4.2081	2.7838	2.6646	2.1099	1.1034	2.1677	3.6463	4.8938	4.4109	4.7558	2.5572	3.1127	2.4871	3.0596	3.0610	2.4937	1.7812

picture of Butane, 1-methoxy- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.763	C1	C2	H11	109.560
C1	C2	H12	109.560	C2	C1	H8	111.256
C2	C1	H9	110.409	C2	C1	H10	110.409
C2	C6	C5	112.090	C2	C6	H15	110.226
C2	C6	H16	110.226	C3	O4	C5	111.614
O4	C3	H7	106.472	O4	C3	H13	112.027
O4	C3	H14	112.027	O4	C5	C6	106.913
O4	C5	H17	110.879	O4	C5	H18	110.879
C5	C6	H15	108.316	C5	C6	H16	108.316
C6	C2	H11	109.355	C6	C2	H12	109.355
C6	C5	H17	110.281	C6	C5	H18	110.281
H7	C3	H13	109.080	H7	C3	H14	109.080
H8	C1	H9	108.310	H8	C1	H10	108.310
H9	C1	H10	108.048	H11	C2	H12	107.134
H13	C3	H14	108.088	H15	C6	H16	107.529
H17	C5	H18	107.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (Butane, 1-methoxy-)

using model chemistry: HSEh1PBE/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12O (Butane, 1-methoxy-)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₅H₁₂O (Butane, 1-methoxy-)